#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/24/2012416.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2012416 loop_ _publ_author_name 'Galy, Jean' 'Enjalbert, Ren\'ee' 'Rozier, Patrick' 'Millet, Patrice' _publ_section_title ; The mixed oxide MoVAlO~7~ ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i6 _journal_page_last i8 _journal_paper_doi 10.1107/S010827010101767X _journal_volume 58 _journal_year 2002 _chemical_formula_iupac 'Mo V Al O7' _chemical_formula_moiety 'Mo V Al O7' _chemical_formula_structural 'Mo V Al O7' _chemical_formula_sum 'Al Mo O7 V' _chemical_formula_weight 285.86 _chemical_name_systematic 'vanadium aluminium molybdate' _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL _cell_angle_alpha 90.000(5) _cell_angle_beta 90.000(4) _cell_angle_gamma 90.000(4) _cell_formula_units_Z 4 _cell_length_a 12.7360(2) _cell_length_b 5.3790(4) _cell_length_c 8.1660(6) _cell_measurement_reflns_used 3861 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 32 _cell_measurement_theta_min 2 _cell_volume 559.43(6) _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_collection 'COLLECT (Nonius, 1998)' _computing_data_reduction DENZO-SMN _computing_molecular_graphics 'ORTEPIII (Burnett & Johnson, 1996)' _computing_publication_material SHELXL96 _computing_structure_refinement 'SHELXL96 (Sheldrick, 1996)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.00 _diffrn_measured_fraction_theta_max 1.00 _diffrn_measurement_device 'Nonius KappaCCDr' _diffrn_measurement_method '\y and \w' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0665 _diffrn_reflns_av_sigmaI/netI .0555 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 3861 _diffrn_reflns_theta_full 32.00 _diffrn_reflns_theta_max 32.00 _diffrn_reflns_theta_min 4.06 _exptl_absorpt_coefficient_mu 4.044 _exptl_absorpt_correction_T_max .930 _exptl_absorpt_correction_T_min .842 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Blessing (1995)' _exptl_crystal_colour green _exptl_crystal_density_diffrn 3.394 _exptl_crystal_density_meas 3.38(2) _exptl_crystal_density_method 'helium pycnometry' _exptl_crystal_description parallelepiped _exptl_crystal_F_000 536 _exptl_crystal_size_max .08 _exptl_crystal_size_mid .05 _exptl_crystal_size_min .02 _refine_diff_density_max 1.164 _refine_diff_density_min -2.755 _refine_ls_extinction_coef .0061(12) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL96 _refine_ls_goodness_of_fit_obs 1.106 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_matrix_type full _refine_ls_number_parameters 56 _refine_ls_number_reflns 1054 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.052 _refine_ls_restrained_S_obs 1.106 _refine_ls_R_factor_all .0486 _refine_ls_R_factor_gt .0348 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0488P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all .0865 _refine_ls_wR_factor_ref .0825 _reflns_number_gt 878 _reflns_number_total 1054 _reflns_threshold_expression I>2\s(I) _cod_data_source_file br1347.cif _cod_data_source_block I _cod_original_formula_sum 'Al1 Mo1 O7 V1' _cod_database_code 2012416 _cod_database_fobs_code 2012416 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, z' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mo .00412(18) .0093(2) .0051(2) .000 -.00044(12) .000 V .0087(3) .0072(4) .0054(4) .000 -.0007(3) .000 Al .0050(5) .0075(6) .0052(6) .000 .0005(5) .000 O1 .0179(12) .0142(13) .0131(12) .0009(9) -.0001(9) .0054(10) O2 .0062(13) .0188(17) .0161(18) .000 .0032(13) .000 O3 .0061(13) .0183(17) .0116(16) .000 -.0054(12) .000 O4 .0111(10) .0087(10) .0079(10) -.0004(8) -.0038(8) .0000(8) O5 .0204(17) .0174(18) .0155(19) .000 .0067(14) .000 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Mo .35545(3) .7500 .45506(5) .00617(14) Uani d S 1 . Mo V .48684(6) .2500 .06840(9) .00710(18) Uani d S 1 . V Al .61335(10) .7500 .26596(16) .0059(3) Uani d S 1 . Al O1 .35102(19) .4923(5) .5845(3) .0151(5) Uani d . 1 . O O2 .4738(2) .7500 .3457(4) .0137(7) Uani d S 1 . O O3 .2482(2) .7500 .3198(4) .0120(7) Uani d S 1 . O O4 .57056(17) .5208(4) .0989(3) .0092(4) Uani d . 1 . O O5 .4065(3) .2500 .2167(4) .0178(8) Uani d S 1 . O loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Mo Mo -1.6832 .6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' V V .3005 .5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al .0645 .0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Mo O1 . 8_575 105.29(19) yes O1 Mo O2 . . 109.67(10) yes O1 Mo O2 8_575 . 109.67(10) no O1 Mo O3 . . 110.85(10) yes O1 Mo O3 8_575 . 110.85(10) no O2 Mo O3 . . 110.39(16) yes O5 V O4 . 8_565 105.85(11) no O5 V O4 . . 105.85(11) yes O4 V O4 8_565 . 106.13(14) yes O5 V O4 . 4_645 106.78(13) yes O4 V O4 8_565 4_645 79.20(10) no O4 V O4 . 4_645 143.91(6) ? O5 V O4 . 5_665 106.78(13) yes O4 V O4 8_565 5_665 143.91(6) ? O4 V O4 . 5_665 79.20(10) yes O4 V O4 4_645 5_665 77.02(13) yes O1 Al O1 4_656 5_666 90.00(18) yes O1 Al O3 4_656 6_656 91.27(12) yes O1 Al O3 5_666 6_656 91.27(12) no O1 Al O2 4_656 . 90.18(12) yes O1 Al O2 5_666 . 90.18(12) no O3 Al O2 6_656 . 177.96(16) yes O1 Al O4 4_656 8_575 94.98(11) yes O1 Al O4 5_666 8_575 174.91(12) yes O3 Al O4 6_656 8_575 89.70(11) yes O2 Al O4 . 8_575 88.74(12) yes O1 Al O4 4_656 . 174.90(11) yes O1 Al O4 5_666 . 94.98(11) no O3 Al O4 6_656 . 89.70(11) no O2 Al O4 . . 88.74(12) no O4 Al O4 8_575 . 80.02(14) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mo O1 . 1.744(3) yes Mo O1 8_575 1.744(3) no Mo O2 . 1.752(3) yes Mo O3 . 1.757(3) yes V O5 . 1.586(4) yes V O4 8_565 1.822(2) no V O4 . 1.822(2) yes V O4 4_645 1.980(2) yes V O4 5_665 1.980(2) no V V 5_655 2.9315(6) ? V V 5_665 2.9315(6) yes V Al 5_665 3.0138(15) yes Al O1 4_656 1.843(3) yes Al O1 5_666 1.843(3) no Al O3 6_656 1.855(3) yes Al O2 . 1.893(3) yes Al O4 8_575 1.918(2) no Al O4 . 1.918(2) yes